iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide

C31H15F9IrN2S3-2 — CID 23394857

IUPACiridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide
SMILESFC(F)(F)C1=C[C+]=C(c2[c-]ccs2)C=C1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.[Ir]
InChIInChI=1S/C11H5F3S.2C10H5F3NS.Ir/c12-11(13,14)9-5-3-8(4-6-9)10-2-1-7-15-10;2*11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9;/h1,3,5-7H;2*1,3-6H;/q;2*-1;
InChIKeyXPFLKYWWMNCPSV-UHFFFAOYSA-N
MW874.87 g/mol
LogP11.05
Rot. Bonds3

About iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide

iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide (PubChem CID 23394857) has the molecular formula C31H15F9IrN2S3-2 and a molecular weight of 874.87 g/mol. Its IUPAC name is iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide.

Molecular Properties

Compound Nameiridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide
PubChem CID23394857
Molecular FormulaC31H15F9IrN2S3-2
Molecular Weight874.87 g/mol
Exact Mass874.99
IUPAC Nameiridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide
SMILESFC(F)(F)C1=C[C+]=C(c2[c-]ccs2)C=C1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.[Ir]
InChIInChI=1S/C11H5F3S.2C10H5F3NS.Ir/c12-11(13,14)9-5-3-8(4-6-9)10-2-1-7-15-10;2*11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9;/h1,3,5-7H;2*1,3-6H;/q;2*-1;
InChIKeyXPFLKYWWMNCPSV-UHFFFAOYSA-N
XLogP11.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.87
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1,4-Bis(5-trifluoromethylpyridin-2-yl)benzene
CID 129857070
2,3,5,6-Tetrafluoro-1,4-bis(2-pyridylmethyleneaminomethyl)benzene
CID 101542601
iridium;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine
CID 23526403
iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
CID 23526404
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
CID 23593031
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
CID 23593033
4-Methylsulfanyl-2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;[2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]methanethiol;platinum(2+)
CID 58401264
iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine)
CID 58681581
iridium(3+);bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide
CID 59047673
platinum(2+);bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine)
CID 60105030
iridium(3+);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine)
CID 60122379
iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine)
CID 60123070

Frequently Asked Questions

What is the IUPAC name of iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide?
The IUPAC name of iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide (CID 23394857) is iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide.
What is the SMILES notation for iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide?
The canonical SMILES for iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide is FC(F)(F)C1=C[C+]=C(c2[c-]ccs2)C=C1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.[Ir].
What is the InChIKey of iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide?
The InChIKey is XPFLKYWWMNCPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3S.2C10H5F3NS.Ir/c12-11(13,14)9-5-3-8(4-6-9)10-2-1-7-15-10;2*11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9;/h1,3,5-7H;2*1,3-6H;/q;2*-1;.
What are the key properties of iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide?
iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide has a molecular weight of 874.87 g/mol, XLogP of 11.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide is sourced from PubChem (CID 23394857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).